N,N-dimethyl-1-[(5-propylfuran-2-yl)methyl]azepan-4-amine

• ChemBase ID: 438027
• Molecular Formular: C16H28N2O
• Molecular Mass: 264.40632
• Monoisotopic Mass: 264.22016353
• SMILES: c1(oc(cc1)CCC)CN1CCC(N(C)C)CCC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCCC(CC1)N(C)C
• InChI: InChI=1S/C16H28N2O/c1-4-6-15-8-9-16(19-15)13-18-11-5-7-14(10-12-18)17(2)3/h8-9,14H,4-7,10-13H2,1-3H3
• InChIKey: GYPTUUZJFMUKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-[(5-propylfuran-2-yl)methyl]azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-[(5-propylfuran-2-yl)methyl]azepan-4-amine
• Synonyms: N,N-dimethyl-1-[(5-propyl-2-furyl)methyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.6253011
• LogD (pH = 7.4): -0.34013265
• Log P: 2.6857104
• Molar Refractivity: 81.362 cm^3
• Polarizability: 31.549013 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -2.72
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 5